11424846
  -OEChem-05052407043D

 27 28  0     0  0  0  0  0  0999 V2000
    5.4153    0.7375   -0.4305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    1.2836    0.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -1.5317   -0.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096   -0.5543    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2033    0.8111    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.9092    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.0632   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    0.8014   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673   -1.6485    0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032    1.7841    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -0.4679   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    1.4097    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -1.6063    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -0.3328   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -0.5626   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9525    0.7227   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298   -1.9626   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    0.6450   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564    1.6297   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -2.6181    0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.8376    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796    2.1979    0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -2.5407    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221   -1.4496    0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8025    1.3884   -1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    1.2820    0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201    0.2259   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11424846

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.14
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 0.42
15 -0.01
16 0.06
17 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.03
5 0.08
6 -0.15
7 0.09
8 0.42
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 4 5 6 7 10 12 rings
7 2 4 5 8 9 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00AE544E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.9021

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.307

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18410853265399880033
11471102 20 18409445873347020127
11806522 49 18410855473245178790
12032990 46 18411983602488026411
12119455 92 14056717959075573946
13221675 6 18342174457825484335
13288520 33 18272373044705039628
13533116 47 17313092022577879514
13862211 1 18411132550254928386
14115302 16 18187374254569079062
14576447 43 18270388499226638583
14911166 2 18411136943705356606
15048467 5 17968094197008545397
15196674 1 18410575046346028842
15536298 74 18201152247455959064
16945 1 18408892823330126490
18186145 218 17676198091997114581
18522853 276 18413107242888727928
200 152 18343862216995916745
20645477 70 18342737408042663047
21029758 11 18343301474424096968
21267235 1 18340212976816925495
21501502 16 18193275195783061777
221490 88 18192715768046058803
23402539 116 18412539924863863574
23402655 69 18410289169080658981
23557571 272 17845940619478125320
23559900 14 18342172327891347568
2748010 2 17977948208720344611
2871803 45 18408601427074017958
3312278 4 18410856538597528403
34934 24 18410288073990650795
4340502 62 16660366965263488602
4463277 17 18412829075448369769
4990 188 18131358496615238174
5104073 3 18339080389292251266
537710 114 18410577275502698712
57096353 35 18409169909029693446
69090 78 18130785681101007726
7364860 26 18199464536094773232
8809292 202 18260832643732836987
9709674 26 18410301280746456950

> <PUBCHEM_SHAPE_MULTIPOLES>
319.4
9.53
1.73
0.68
1.34
0.07
0.01
-0.38
1.74
-0.12
-0.12
0.09
-0.03
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
674.586

> <PUBCHEM_SHAPE_VOLUME>
178.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$